(3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate

C16H12ClFO2S2 — CID 20913451

IUPAC(3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate
SMILESCc1sc2c(c1C)CSC(C(=O)Oc1ccc(F)c(Cl)c1)=C2
InChIInChI=1S/C16H12ClFO2S2/c1-8-9(2)22-14-6-15(21-7-11(8)14)16(19)20-10-3-4-13(18)12(17)5-10/h3-6H,7H2,1-2H3
InChIKeyGSAHATWMAUYCHA-UHFFFAOYSA-N
MW354.86 g/mol
LogP5.35
Rot. Bonds2

About (3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate

(3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate (PubChem CID 20913451) has the molecular formula C16H12ClFO2S2 and a molecular weight of 354.86 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate
PubChem CID20913451
Molecular FormulaC16H12ClFO2S2
Molecular Weight354.86 g/mol
Exact Mass354.00
IUPAC Name(3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate
SMILESCc1sc2c(c1C)CSC(C(=O)Oc1ccc(F)c(Cl)c1)=C2
InChIInChI=1S/C16H12ClFO2S2/c1-8-9(2)22-14-6-15(21-7-11(8)14)16(19)20-10-3-4-13(18)12(17)5-10/h3-6H,7H2,1-2H3
InChIKeyGSAHATWMAUYCHA-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.86
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate?
The IUPAC name of (3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate (CID 20913451) is (3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate.
What is the SMILES notation for (3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate?
The canonical SMILES for (3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate is Cc1sc2c(c1C)CSC(C(=O)Oc1ccc(F)c(Cl)c1)=C2.
What is the InChIKey of (3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate?
The InChIKey is GSAHATWMAUYCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO2S2/c1-8-9(2)22-14-6-15(21-7-11(8)14)16(19)20-10-3-4-13(18)12(17)5-10/h3-6H,7H2,1-2H3.
What are the key properties of (3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate?
(3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate has a molecular weight of 354.86 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl) 2,3-dimethyl-4H-thieno[3,2-c]thiopyran-6-carboxylate is sourced from PubChem (CID 20913451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).